GENERAL INFO

Title: 000072103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1254.90357428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2059 1.2225 0.0833 8.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8723 -171.4620 -151.1556 24.2655 -6.4845 3.5117

JOB |

Energies

Energy Value Units
SCF Done: -1254.90353238 Eh
Zero-point correction 0.314533 Eh
Thermal correction to Energy 0.337825 Eh
Thermal correction to Enthalpy 0.338769 Eh
Thermal correction to Gibbs Free Energy 0.260529 Eh
Sum of electronic and zero-point Energies -1254.588999 Eh
Sum of electronic and thermal Energies -1254.565708 Eh
Sum of electronic and thermal Enthalpies -1254.564764 Eh
Sum of electronic and thermal Free Energies -1254.643004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0663 1.9293 -0.2367 8.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4478 -175.4599 -150.8013 -21.0329 -6.0257 -3.2235

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